PubChemLite - Torvoside d (C38H62O13)

Structural Information

Molecular Formula

SMILES

CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1)O

InChI

InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3

InChIKey

FOCICMJCJFCWOL-UHFFFAOYSA-N

Compound name

2-[2-(3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	727.42635	273.1
[M+Na]+	749.40829	273.3
[M-H]-	725.41179	267.3
[M+NH4]+	744.45289	273.0
[M+K]+	765.38223	278.9
[M+H-H2O]+	709.41633	268.1
[M+HCOO]-	771.41727	274.2
[M+CH3COO]-	785.43292	277.3
[M+Na-2H]-	747.39374	290.2
[M]+	726.41852	273.1
[M]-	726.41962	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.42635

273.1

[M+Na]+

749.40829

273.3

[M-H]-

725.41179

267.3

[M+NH4]+

744.45289

273.0

[M+K]+

765.38223

278.9

[M+H-H2O]+

709.41633

268.1

[M+HCOO]-

771.41727

274.2

[M+CH3COO]-

785.43292

277.3

[M+Na-2H]-

747.39374

290.2

[M]+

726.41852

273.1

[M]-

726.41962

273.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Torvoside d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe